N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 388966
• 分子式: C21H27ClN4OS
• 平均质量: 418.98328
• 单一同位素质量: 418.15941018
• SMILES: c1(sc(nc1)CN1CCCC1)C(=O)NC1CN(Cc2ccc(Cl)cc2)CCC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCCC(C1)NC(=O)c1cnc(s1)CN1CCCC1
• InChI: InChI=1S/C21H27ClN4OS/c22-17-7-5-16(6-8-17)13-26-11-3-4-18(14-26)24-21(27)19-12-23-20(28-19)15-25-9-1-2-10-25/h5-8,12,18H,1-4,9-11,13-15H2,(H,24,27)
• InChIKey: BOTYKIGUYAYNIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-[1-(4-chlorobenzyl)-3-piperidinyl]-2-(1-pyrrolidinylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.572075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.99633586
• LogD (pH = 7.4): 2.9652848
• Log P: 3.071882
• 摩尔折射率: 115.084 cm^3
• 极化性: 44.272522 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.86
• LOG S: -3.79
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6